3-Methyl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile

Details

• Internal ID: 25bd3379-9599-47f5-bc75-69659c392346
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-methyl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile
• InChI: InChI=1S/C11H17NO7/c1-11(6(2-12)19-11)4-17-10-9(16)8(15)7(14)5(3-13)18-10/h5-10,13-16H,3-4H2,1H3
• InChI Key: WIKISPGCKIJOQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₇
• Molecular Weight: 275.25 g/mol
• Exact Mass: 275.10050188 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -2.52
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9583	95.83%
Caco-2	-	0.8264	82.64%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6555	65.55%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9154	91.54%
P-glycoprotein inhibitior	-	0.9318	93.18%
P-glycoprotein substrate	-	0.9548	95.48%
CYP3A4 substrate	+	0.5737	57.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.9419	94.19%
CYP2C9 inhibition	-	0.8589	85.89%
CYP2C19 inhibition	-	0.8638	86.38%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.8664	86.64%
CYP2C8 inhibition	-	0.7882	78.82%
CYP inhibitory promiscuity	-	0.9164	91.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9913	99.13%
Skin irritation	-	0.8245	82.45%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5266	52.66%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.8449	84.49%
skin sensitisation	-	0.8550	85.50%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5232	52.32%
Acute Oral Toxicity (c)	III	0.4570	45.70%
Estrogen receptor binding	-	0.6008	60.08%
Androgen receptor binding	+	0.5279	52.79%
Thyroid receptor binding	+	0.6624	66.24%
Glucocorticoid receptor binding	+	0.6402	64.02%
Aromatase binding	+	0.8487	84.87%
PPAR gamma	-	0.5610	56.10%
Honey bee toxicity	-	0.7081	70.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.9390	93.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.94%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	93.34%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.68%	90.17%
CHEMBL1871	P10275	Androgen Receptor	86.18%	96.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.34%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.21%	95.83%
CHEMBL2996	Q05655	Protein kinase C delta	84.96%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.51%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.49%	86.92%
CHEMBL237	P41145	Kappa opioid receptor	82.87%	98.10%

Plants that contains it

• Oemleria cerasiformis

Cross-Links

• PubChem: 163022231
• LOTUS: LTS0185424
• wikiData: Q105306297